Numerical Simulation Of Molecular Adsorption Properties Of Carbon Nanomaterials

In this paper,we characterize by molecular dynamics the adsorption process of organic molecules on carbon nanoparticles.We used molecular mechanics to simulate the interaction between various hydrocarbons and onion-like carbon nanoparticles of different sizes.We found that aromatic molecules are more readily adsorbed on the surface of carbon nanomaterials than aliphatic ones,which is related to the sp2 hybrid lattice structure of carbon nanoparticles.This selective adsorption facilitates the formation of polycyclic aromatic hydrocarbons and fullerene-like structures in the interstellar medium.Through simulation,we also observed that with the increase of adsorbate,organic molecules will preferentially form a two-dimensional thin layer on the surface of carbon nanoparticles,and then form three-dimensional clusters.This indicates that the stacked nanostructures found in the interstellar medium are likely to be produced by such a layer-by-layer formation process.We have revealed the key role of carbon nanoparticles as selective catalysts in interstellar media:they provide a selective catalytic reaction substrate for the formation of interstellar polycyclic aromatic hydrocarbons,high fullerenes and soot in gas-phase molecular clouds.These findings provide clues to the search for the origin of life in the universe.